N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide
- DrugBank Accession Number
- DB03642
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide (DB03642)
- Weight
- Average: 526.605
Monoisotopic: 526.188605402 - Chemical Formula
- C26H30N4O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UCathepsin K Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Leucine and derivatives
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Pyridinesulfonamides / Benzofurans / 2-heteroaryl carboxamides / Furoic acid and derivatives / Azepanes / Organosulfonamides / N-acyl amines / Benzenoids show 11 more
- Substituents
- 2-heteroaryl carboxamide / Aldehyde / Alpha-amino acid amide / Aromatic heteropolycyclic compound / Azacycle / Azepane / Benzenoid / Benzofuran / Carbonyl group / Carboxamide group show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VBPPNJCVXGAZDD-PMACEKPBSA-N
- InChI
- InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
- IUPAC Name
- (2S)-2-[(1-benzofuran-2-yl)formamido]-4-methyl-N-[(4S)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
- SMILES
- CC(C)C[C@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287468
- PubChem Substance
- 46507279
- ChemSpider
- 4449844
- BindingDB
- 19769
- ChEMBL
- CHEMBL286364
- ZINC
- ZINC000003934226
- PDBe Ligand
- 2CA
- PDB Entries
- 1nlj
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0394 mg/mL ALOGPS logP 2.16 ALOGPS logP 2.37 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.03 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 138.68 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 136.25 m3·mol-1 Chemaxon Polarizability 53.56 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9657 Blood Brain Barrier - 0.7264 Caco-2 permeable - 0.645 P-glycoprotein substrate Substrate 0.8057 P-glycoprotein inhibitor I Inhibitor 0.8018 P-glycoprotein inhibitor II Non-inhibitor 0.8515 Renal organic cation transporter Non-inhibitor 0.8064 CYP450 2C9 substrate Non-substrate 0.6702 CYP450 2D6 substrate Non-substrate 0.7101 CYP450 3A4 substrate Substrate 0.7252 CYP450 1A2 substrate Non-inhibitor 0.8457 CYP450 2C9 inhibitor Non-inhibitor 0.6445 CYP450 2D6 inhibitor Non-inhibitor 0.8285 CYP450 2C19 inhibitor Non-inhibitor 0.6375 CYP450 3A4 inhibitor Inhibitor 0.6912 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6964 Ames test Non AMES toxic 0.6374 Carcinogenicity Non-carcinogens 0.7795 Biodegradation Not ready biodegradable 0.9814 Rat acute toxicity 2.5192 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9406 hERG inhibition (predictor II) Inhibitor 0.5543
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.11421 predictedDeepCCS 1.0 (2019) [M+H]+ 218.00963 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.726 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thiol protease involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation. Involved in the release of thyroid hormone thyroxine (T4) by limited proteolysis of TG/thyroglobulin in the thyroid follicle lumen (PubMed:11082042)
- Specific Function
- collagen binding
- Gene Name
- CTSK
- Uniprot ID
- P43235
- Uniprot Name
- Cathepsin K
- Molecular Weight
- 36965.82 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52